ChemSpider 2D Image | 1,8-Diamino-3,6-dimethoxy-2,7-naphthyridine-4-carbonitrile | C11H11N5O2

1,8-Diamino-3,6-dimethoxy-2,7-naphthyridine-4-carbonitrile

  • Molecular FormulaC11H11N5O2
  • Average mass245.237 Da
  • Monoisotopic mass245.091278 Da
  • ChemSpider ID637833

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,8-Diamino-3,6-dimethoxy-2,7-naphthyridin-4-carbonitril [German] [ACD/IUPAC Name]
1,8-Diamino-3,6-dimethoxy-2,7-naphthyridine-4-carbonitrile [ACD/IUPAC Name]
1,8-Diamino-3,6-diméthoxy-2,7-naphtyridine-4-carbonitrile [French] [ACD/IUPAC Name]
2,7-Naphthyridine-4-carbonitrile, 1,8-diamino-3,6-dimethoxy- [ACD/Index Name]
1,8-diamino-3,6-dimethoxypyridino[3,4-c]pyridine-4-carbonitrile
19858-61-8 [RN]
19936-21-1 [RN]
2,7-Naphthyridine-4-carbonitrile,1,8-diamino-3,6-dimethoxy-
MFCD02358955 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 510.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.4±30.1 °C
Index of Refraction: 1.678
Molar Refractivity: 64.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.33
ACD/KOC (pH 5.5): 103.29
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.79
ACD/KOC (pH 7.4): 151.08
Polar Surface Area: 120 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 86.9±5.0 dyne/cm
Molar Volume: 171.0±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-008  (Modified Grain method)
    Subcooled liquid VP: 5.66E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  450
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42722 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.960E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -16.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7341
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1887  (months      )
   Biowin4 (Primary Survey Model) :   3.3662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1383
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3819
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.55E-005 Pa (5.66E-007 mm Hg)
  Log Koa (Koawin est  ): 18.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0398 
       Octanol/air (Koa) model:  1.04E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.589 
       Mackay model           :  0.761 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1573
      Log Koc:  3.197 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.636 (BCF = 4.328)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.901E+015  hours   (1.209E+014 days)
    Half-Life from Model Lake : 3.165E+016  hours   (1.319E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.72e-012       1.27         1000       
   Water     29.1            1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.66e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement